8-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 536045
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C20H31N5O2/c1-16-17(15-21-19(22-16)25-12-10-23(2)11-13-25)18(26)24-8-3-5-20(7-9-24)6-4-14-27-20/h15H,3-14H2,1-2H3
• InChIKey: WZNUNPCBDVYQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.748363
• LogD (pH = 7.4): 0.7214472
• Log P: 0.9211625
• 摩尔折射率: 107.161 cm^3
• 极化性: 40.10788 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2